2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione

C29H29BrF2N6O3 — CID 166344369

IUPAC2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione
SMILESCC(C)(C)C(C(=O)N1CC=C(CCN2C(=O)c3ccccc3C2=O)CC1)n1cc(-c2cc(F)c(Br)c(F)c2N)nn1
InChIInChI=1S/C29H29BrF2N6O3/c1-29(2,3)25(38-15-21(34-35-38)19-14-20(31)22(30)23(32)24(19)33)28(41)36-11-8-16(9-12-36)10-13-37-26(39)17-6-4-5-7-18(17)27(37)40/h4-8,14-15,25H,9-13,33H2,1-3H3
InChIKeyNKESGPLKPYZOSW-UHFFFAOYSA-N
MW627.49 g/mol
LogP5.00
Rot. Bonds6

About 2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione

2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione (PubChem CID 166344369) has the molecular formula C29H29BrF2N6O3 and a molecular weight of 627.49 g/mol. Its IUPAC name is 2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione
PubChem CID166344369
Molecular FormulaC29H29BrF2N6O3
Molecular Weight627.49 g/mol
Exact Mass626.15
IUPAC Name2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione
SMILESCC(C)(C)C(C(=O)N1CC=C(CCN2C(=O)c3ccccc3C2=O)CC1)n1cc(-c2cc(F)c(Br)c(F)c2N)nn1
InChIInChI=1S/C29H29BrF2N6O3/c1-29(2,3)25(38-15-21(34-35-38)19-14-20(31)22(30)23(32)24(19)33)28(41)36-11-8-16(9-12-36)10-13-37-26(39)17-6-4-5-7-18(17)27(37)40/h4-8,14-15,25H,9-13,33H2,1-3H3
InChIKeyNKESGPLKPYZOSW-UHFFFAOYSA-N
XLogP5.00
TPSA114.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione (CID 166344369) is 2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione is CC(C)(C)C(C(=O)N1CC=C(CCN2C(=O)c3ccccc3C2=O)CC1)n1cc(-c2cc(F)c(Br)c(F)c2N)nn1.
What is the InChIKey of 2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione?
The InChIKey is NKESGPLKPYZOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrF2N6O3/c1-29(2,3)25(38-15-21(34-35-38)19-14-20(31)22(30)23(32)24(19)33)28(41)36-11-8-16(9-12-36)10-13-37-26(39)17-6-4-5-7-18(17)27(37)40/h4-8,14-15,25H,9-13,33H2,1-3H3.
What are the key properties of 2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione?
2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione has a molecular weight of 627.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[2-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 166344369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).